Natural Product: NPC474021

Natural Product ID:  NPC474021
Common Name:   (2S)-3',5,7-Trihydroxy-2',2'-Dimethyl-8'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One
IUPAC Name:   (2S)-5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one
Synonyms:  
Molecular Formula:   C25H28O6
Standard InCHIKey:  WJBWITXUNBMVLF-AIBWNMTMSA-N
Standard InCHI:  InChI=1S/C25H28O6/c1-13(2)5-6-14-7-15(8-16-9-22(29)25(3,4)31-24(14)16)20-12-19(28)23-18(27)10-17(26)11-21(23)30-20/h5,7-8,10-11,20,22,26-27,29H,6,9,12H2,1-4H3/t20-,22?/m0/s1
Canonical SMILES:  CC(=CCc1cc(cc2c1OC(C)(C)C(C2)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC474021 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC474021 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   44589132
ChEMBL   CHEMBL458555
ZINC  

Physicochemical Properties

Molecular Weight:  424.19
ALogP:  0.515
MLogP:  3.55
XLogP:  2.928
# Rotatable Bonds:  10
Polar Surface Area:  96.22
# H-Bond Aceptor:  2
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  31

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Similar NPs/Drugs